High pressure phase transition of Ce-La alloy from first-principles calculations

被引：4
作者：
Zeng, Zhao-Yi [1 ,2 ]
Hu, Cui-E. [1 ,2 ]
Li, Zhi-Guo [2 ]
Zhang, Wei [2 ]
Cai, Ling-Cang [2 ]
机构：
[1] Chongqing Normal Univ, Coll Phys & Elect Engn, Chongqing 400047, Peoples R China
[2] China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2015年 / 640卷
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
Ce-La alloy; Phase transition; Density functional theory; ALPHA-GAMMA-TRANSITION; KONDO VOLUME-COLLAPSE; CERIUM METAL; CRYSTAL-STRUCTURES; TEMPERATURE; LANTHANUM; EQUATION; DIAGRAM; STATE;
D O I：
10.1016/j.jallcom.2015.04.001
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We report the gamma-alpha isostructural transition and alpha-bct phase transition in Ce-La alloy under pressure within the generalized gradient approximation plus on-site Coulomb interaction (GGA + U) method. The equation of state and volume collapse transition between gamma and alpha phases were predicted. By using quasi-harmonic Debye model, we obtained the gamma-alpha transition boundary. The predicted gamma-alpha transition pressures increase with the increasing temperature and the increasing La concentration in the Ce-La alloy. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：201 / 204
页数：4
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